(1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium

C17H24N+ — CID 132599735

IUPAC(1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium
SMILESC/C=C(C)/C=C/C=C/[C@H]1[C@@H]2C[C@@H]2C2=[N+]1CCCC2
InChIInChI=1S/C17H24N/c1-3-13(2)8-4-5-9-16-14-12-15(14)17-10-6-7-11-18(16)17/h3-5,8-9,14-16H,6-7,10-12H2,1-2H3/q+1/b8-4+,9-5+,13-3+/t14-,15+,16+/m1/s1
InChIKeyZGGASQUTZHTTQR-KTKKEOCVSA-N
MW242.39 g/mol
LogP3.72
Rot. Bonds3

About (1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium

(1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium (PubChem CID 132599735) has the molecular formula C17H24N+ and a molecular weight of 242.39 g/mol. Its IUPAC name is (1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium.

Molecular Properties

Compound Name(1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium
PubChem CID132599735
Molecular FormulaC17H24N+
Molecular Weight242.39 g/mol
Exact Mass242.19
IUPAC Name(1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium
SMILESC/C=C(C)/C=C/C=C/[C@H]1[C@@H]2C[C@@H]2C2=[N+]1CCCC2
InChIInChI=1S/C17H24N/c1-3-13(2)8-4-5-9-16-14-12-15(14)17-10-6-7-11-18(16)17/h3-5,8-9,14-16H,6-7,10-12H2,1-2H3/q+1/b8-4+,9-5+,13-3+/t14-,15+,16+/m1/s1
InChIKeyZGGASQUTZHTTQR-KTKKEOCVSA-N
XLogP3.72
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium?
The IUPAC name of (1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium (CID 132599735) is (1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium.
What is the SMILES notation for (1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium?
The canonical SMILES for (1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium is C/C=C(C)/C=C/C=C/[C@H]1[C@@H]2C[C@@H]2C2=[N+]1CCCC2.
What is the InChIKey of (1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium?
The InChIKey is ZGGASQUTZHTTQR-KTKKEOCVSA-N. The full InChI is InChI=1S/C17H24N/c1-3-13(2)8-4-5-9-16-14-12-15(14)17-10-6-7-11-18(16)17/h3-5,8-9,14-16H,6-7,10-12H2,1-2H3/q+1/b8-4+,9-5+,13-3+/t14-,15+,16+/m1/s1.
What are the key properties of (1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium?
(1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium has a molecular weight of 242.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2S,7bS)-2-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-1,1a,2,4,5,6,7,7b-octahydrocyclopropa[a]indolizin-3-ium is sourced from PubChem (CID 132599735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).